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Compound Detail

CHEMBL153820

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Cc1nccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4[nH]nc(C)c4c3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153820
Phase Preclinical
Structure Type MOL
InChI Key RKESDZNECJDTKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.51
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O2S
MW 450.57
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.79

Activity Summary

Ki 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 Ki 6.72 6.72 191.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 191.0 nM 6.72 Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucle... 14667220

Literature References

PubMed DOI Target Context # Activities
14667220 10.1021/jm0302039 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 1

Data from ChEMBL 36 via Core Engine